CID 209498

Theophylline, 7-(3-(4-benzyl-1-piperazinyl)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C21H28N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C21H28N6O2/c1-23-19-18(20(28)24(2)21(23)29)27(16-22-19)10-6-9-25-11-13-26(14-12-25)15-17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
InChIKey
WLQPURFOGLBMNG-UHFFFAOYSA-N
Compound name
7-[3-(4-benzylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2274 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23468 201.8
[M+Na]+ 419.21662 211.3
[M-H]- 395.22012 204.8
[M+NH4]+ 414.26122 207.4
[M+K]+ 435.19056 203.1
[M+H-H2O]+ 379.22466 188.4
[M+HCOO]- 441.22560 214.6
[M+CH3COO]- 455.24125 209.2
[M+Na-2H]- 417.20207 201.1
[M]+ 396.22685 203.5
[M]- 396.22795 203.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.